Gaussian 09 GINC-KIMIK2075 CBGUSER 000216711 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.9534609999999 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,1,2,5,4,3/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.4/rA:19ClClP4OO1C3C3C3C3C3C3CHHHHHHH/rB:;s1s2;;s3;s3;s6;s6;s4;s7s9;s8s9;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15269.inp" -scrdir="/scratch/" chk=000216711.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 12 12 12 3 3 5 6 9 12 7 8 10 13 11 14 10 11 15 16 17 18 19 2.0206 2.0206 1.4783 1.8086 1.3664 1.4513 1.3965 1.4035 1.3951 1.096 1.3883 1.0976 1.4057 1.4144 1.085 1.0887 1.0937 1.0989 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 2 2 5 9 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 4 4 4 17 17 18 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 2 5 6 5 6 6 12 7 8 8 10 13 13 11 14 14 10 11 11 9 15 15 9 16 16 17 18 19 18 19 19 99.854 113.663 103.3242 113.6636 103.3246 120.4535 118.4409 120.4296 118.0641 121.5064 119.8835 121.3987 118.7178 119.5442 121.3772 119.0786 125.4388 112.6267 121.9345 118.4165 120.1157 121.4678 118.7149 121.8698 119.4153 110.2976 101.5676 110.2969 111.0004 112.1933 111.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 2 2 5 5 12 12 9 9 9 3 3 8 8 3 3 7 7 6 6 13 13 6 6 14 14 4 4 11 11 4 4 10 10 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 9 9 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 7 8 7 8 7 8 10 11 17 18 19 10 13 10 13 11 14 11 14 9 15 9 15 9 16 9 16 7 15 7 15 8 16 8 16 -51.8533 128.1449 51.8462 -128.1555 179.997 -0.0047 -0.002 179.9982 -62.2392 -179.9964 62.2464 179.9986 -0.0016 0.0004 -179.9999 -179.9986 0.0016 -0.0004 179.9999 0.0001 -179.9997 -179.9997 0.0005 -0.0001 -180.0 179.9997 -0.0002 179.9997 -0.0005 -0.0005 179.9993 -179.9997 0.0002 0.0005 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23275 LenC2= 4263 LenP2D= 13658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.05D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01014 0.01050 0.01683 0.01966 0.02016 0.02063 0.02082 0.02114 0.02122 0.02136 0.02144 0.02164 0.08277 0.10060 0.10077 0.10634 0.14837 0.15910 0.16000 0.16000 0.16010 0.16050 0.16110 0.16983 0.21818 0.22679 0.23167 0.24396 0.25000 0.25034 0.25066 0.25347 0.26266 0.32335 0.32906 0.33818 0.33949 0.34130 0.34392 0.34628 0.34990 0.36484 0.39238 0.41045 0.42122 0.45311 0.45426 0.46280 0.48629 0.52674 0.57096 RFO step: Lambda=-3.95392917D-06. 1 2 3 0.00141170 0.00000109 0.00000000 0.00000069 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 4.29079 4.29079 2.99906 3.45757 2.62737 2.77875 2.66706 2.68473 2.66016 2.06860 2.64955 2.06850 2.68609 2.68485 2.06541 2.06607 2.09006 2.07663 2.09006 1.72516 2.00142 1.83751 2.00142 1.83750 2.02766 2.06498 2.11598 2.05316 2.11404 2.08939 2.10475 2.08905 2.08041 2.10073 2.10205 2.17149 2.00889 2.10280 2.08483 2.08223 2.11613 2.09490 2.11593 2.07235 1.93804 1.83091 1.93804 1.91675 1.92148 1.91675 -0.90651 2.23508 0.90652 -2.23507 -3.14159 0.00001 0.00000 3.14159 -1.07203 3.14159 1.07202 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00004 -0.00004 -0.00147 0.00019 -0.00016 -0.00003 0.00025 -0.00003 -0.00006 0.00000 -0.00002 0.00003 0.00010 0.00004 0.00012 0.00005 0.00012 -0.00001 0.00012 0.00009 0.00003 -0.00005 0.00003 -0.00005 -0.00004 -0.00042 -0.00003 0.00012 -0.00009 -0.00002 0.00002 0.00000 0.00009 -0.00006 -0.00003 -0.00014 0.00021 -0.00007 0.00007 -0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 0.00052 -0.00112 -0.00025 -0.00004 0.00038 0.00002 0.00002 0.00005 0.00002 0.00000 0.00001 0.00019 0.00011 -0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00087 0.00021 -0.00034 0.00021 -0.00034 0.00081 0.00069 -0.00042 0.00057 -0.00015 0.00000 -0.00008 0.00008 0.00022 0.00002 -0.00024 0.00032 -0.00013 -0.00020 0.00016 -0.00011 -0.00005 -0.00003 0.00020 -0.00017 0.00004 0.00026 0.00004 -0.00019 0.00004 -0.00019 0.00060 0.00060 -0.00059 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00104 -0.00104 -0.00194 0.00075 -0.00039 -0.00033 0.00054 -0.00019 -0.00021 0.00000 -0.00013 0.00011 0.00013 0.00003 0.00029 0.00011 0.00028 -0.00003 0.00028 0.00083 -0.00001 -0.00021 -0.00002 -0.00021 -0.00025 -0.00183 -0.00007 0.00037 -0.00030 -0.00003 0.00016 -0.00013 0.00031 -0.00023 -0.00008 -0.00050 0.00072 -0.00021 0.00022 0.00000 -0.00022 0.00001 0.00009 -0.00010 -0.00012 -0.00059 -0.00012 0.00042 -0.00003 0.00042 -0.00038 -0.00038 0.00039 0.00039 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00053 -0.00306 0.00050 -0.00043 0.00005 0.00055 -0.00017 -0.00017 0.00001 -0.00013 0.00012 0.00032 0.00015 0.00026 0.00012 0.00030 -0.00006 0.00030 -0.00004 0.00020 -0.00055 0.00020 -0.00055 0.00056 -0.00114 -0.00049 0.00094 -0.00045 -0.00003 0.00008 -0.00005 0.00053 -0.00021 -0.00032 -0.00018 0.00059 -0.00041 0.00038 -0.00011 -0.00027 -0.00001 0.00029 -0.00028 -0.00008 -0.00033 -0.00008 0.00024 0.00001 0.00024 0.00022 0.00022 -0.00021 -0.00021 0.00001 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4.29026 4.29026 2.99600 3.45807 2.62694 2.77880 2.66761 2.68456 2.65999 2.06861 2.64941 2.06862 2.68641 2.68500 2.06567 2.06619 2.09036 2.07657 2.09036 1.72511 2.00162 1.83696 2.00162 1.83696 2.02822 2.06384 2.11549 2.05410 2.11359 2.08935 2.10483 2.08900 2.08094 2.10052 2.10173 2.17131 2.00948 2.10239 2.08521 2.08212 2.11586 2.09489 2.11622 2.07208 1.93796 1.83058 1.93796 1.91698 1.92149 1.91698 -0.90629 2.23530 0.90632 -2.23528 -3.14158 0.00001 0.00000 3.14159 -1.07198 -3.14159 1.07198 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001474 0.000178 0.004697 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023329e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 12 12 12 3 3 5 6 9 12 7 8 10 13 11 14 10 11 15 16 17 18 19 2.2706 2.2706 1.587 1.8297 1.3903 1.4705 1.4113 1.4207 1.4077 1.0947 1.4021 1.0946 1.4214 1.4208 1.093 1.0933 1.106 1.0989 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 2 2 5 9 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 4 4 4 17 17 18 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 2 5 6 5 6 6 12 7 8 8 10 13 13 11 14 14 10 11 11 9 15 15 9 16 16 17 18 19 18 19 19 98.8441 114.673 105.2814 114.673 105.2813 116.1764 118.3145 121.2368 117.6376 121.1256 119.713 120.5935 119.6935 119.1986 120.3627 120.4388 124.4175 115.1009 120.4817 119.4522 119.3027 121.2451 120.0289 121.2339 118.7372 111.0413 104.9033 111.0414 109.8216 110.0927 109.8215 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1 1 2 2 5 5 12 12 9 9 9 3 3 8 8 3 3 7 7 6 6 13 13 6 6 14 14 4 4 11 11 4 4 10 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 6 6 6 6 6 6 9 9 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 7 8 7 8 7 8 10 11 17 18 19 10 13 10 13 11 14 11 14 9 15 9 15 9 16 9 16 7 15 7 15 8 16 8 -51.9391 128.0608 51.9399 -128.0601 -179.9997 0.0003 -0.0001 179.9998 -61.4226 -180.0001 61.4225 -179.9999 0.0001 0.0001 -179.9998 179.9999 0.0 -0.0001 -180.0 0.0 -180.0 179.9999 -0.0001 0.0 -179.9999 179.9999 0.0 179.9999 -0.0001 0.0 180.0 -179.9999 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.9534609999999 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1.407694 2.843465 1.421416 0.000000 5.489046 5.489036 4.100702 2.372245 4.592126 2.434682 2.834274 1.402079 1.420760 2.467348 0.000000 7.660323 7.660317 6.922629 1.470452 7.923721 5.117120 4.300532 4.899511 2.456558 2.893776 3.728393 0.000000 3.261203 3.261216 2.982888 4.648043 4.523904 2.182370 1.094655 3.458938 3.436062 2.169450 3.928924 4.959793 0.000000 4.665972 4.665959 2.902647 4.543764 2.717930 2.188299 3.455855 1.094604 3.441161 3.938021 2.172329 5.864708 4.360740 0.000000 5.462317 5.462320 4.995346 2.782314 6.310134 3.424707 2.163841 3.936399 2.196969 1.092969 3.464025 2.592512 2.484870 5.030923 0.000000 6.419748 6.419735 4.968503 2.553947 5.197094 3.437637 3.927239 2.179658 2.169695 3.447246 1.093319 4.022618 5.021885 2.523561 4.355691 0.000000 7.739189 7.324047 6.918552 2.133856 8.013127 5.175207 4.229301 5.135067 2.782222 2.883587 4.100275 1.106013 4.757513 6.138378 2.391954 4.521203 0.000000 8.693725 8.693717 7.910513 2.049632 8.821569 6.087462 5.362566 5.707364 3.323525 3.962373 4.420942 1.098904 6.054084 6.593017 3.686769 4.471698 1.804195 0.000000 7.324056 7.739186 6.918554 2.133857 8.013128 5.175208 4.229301 5.135070 2.782223 2.883585 4.100277 1.106013 4.757511 6.138382 2.391949 4.521207 1.813012 1.804195 0.000000 1.1442075 0.2921585 0.2884290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23275 LenC2= 4232 LenP2D= 13520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.59D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1681.53201795241 -1680.88902728565 0.642990666764 -1681.77579277996 -0.886765494316 -1681.89307585291 -0.117283072946 -1681.92401107835 -0.030935225438 -1681.92615247192 -0.002141393573 -1681.92729342994 -0.001140958022 -1681.92737177859 -0.000078348649 -1681.92737971465 -0.000007936058 -1681.92738358753 -0.000003872880 -1681.92738684393 -0.000003256406 -1681.92731675419 0.000070089743 -1681.92731519346 0.000001560727 -1681.92731723518 -0.000002041714 -1681.92731720361 0.000000031564 -1681.92731725677 -0.000000053158 -1681.92731725786 -0.000000001091 -1681.92731725790 -0.000000000034 -1681.92731725792 -0.000000000018 -1681.92731725793 -0.000000000017 -1681.92731726 20 1.677620051034e+03 -5.982277535863e+03 1.621362202675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58302671e+00 9.83621144e-01 -1.19172439e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020603113 0.046376464 -0.065902847 0.020606725 0.046407773 0.065877227 -0.079293396 0.023678821 -0.000001476 -0.010555199 -0.005077763 0.000001560 0.054348088 -0.109429637 0.000025065 0.004834201 -0.005599541 0.000000642 0.002812716 0.011563924 -0.000001579 0.004059008 -0.014471732 0.000002964 0.001398053 -0.012927282 0.000001388 -0.003115852 0.001987640 0.000000049 0.000426306 0.002183778 -0.000000182 -0.008740898 -0.010797465 0.000001570 0.000996731 -0.001255692 -0.000000013 0.002000225 0.002709090 -0.000000667 -0.002718544 0.004805014 -0.000000662 -0.002410113 -0.001484777 0.000000425 -0.000764910 0.006994794 0.004957270 -0.003720212 0.007342798 -0.000001355 -0.000766044 0.006993794 -0.004959378 0.109429637 0.025416440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1681.97550819287 -1681.97550591723 0.000002275640 -1681.97547798033 0.000027936899 -1681.97553027845 -0.000052298128 -1681.97553117977 -0.000000901318 -1681.97553122322 -0.000000043450 -1681.97553123450 -0.000000011277 -1681.97553123503 -0.000000000527 -1681.97553123510 -0.000000000071 -1681.97553123512 -0.000000000023 -1681.97553124 10 1.676277301764e+03 -5.890950973494e+03 1.576688740877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708947 -100.708947 -76.509274 -18.828805 -18.790205 -10.007071 -9.977962 -9.965688 -9.956173 -9.953308 -9.946267 -9.940832 -9.187095 -9.187093 -7.012429 -7.012425 -6.999687 -6.999687 -6.999491 -6.999488 -6.481653 -4.698607 -4.698403 -4.695740 -1.005980 -0.929306 -0.820954 -0.770685 -0.742587 -0.728815 -0.721597 -0.672221 -0.601188 -0.592260 -0.546517 -0.512351 -0.469544 -0.453846 -0.443226 -0.436940 -0.418949 -0.407802 -0.405483 -0.379876 -0.373012 -0.372603 -0.353179 -0.319992 -0.312871 -0.294898 -0.288583 -0.287103 -0.277977 -0.274072 -0.268814 -0.267495 -0.234120 -0.148374 -0.109373 -0.075827 -0.039520 -0.003900 0.014524 0.032458 0.067266 0.067740 0.083001 0.116528 0.125199 0.130568 0.144464 0.147846 0.167824 0.180974 0.205661 0.207019 0.218529 0.251751 0.262088 0.269509 0.293263 0.301594 0.317601 0.319411 0.331757 0.344737 0.355546 0.361896 0.371013 0.375926 0.385279 0.389477 0.393158 0.405023 0.429581 0.445489 0.459946 0.499918 0.529494 0.575616 0.583490 0.587252 0.600238 0.607010 0.622178 0.666848 0.673390 0.682894 0.706002 0.711455 0.733563 0.743992 0.754877 0.761153 0.778126 0.804395 0.832261 0.833127 0.846028 0.887478 0.916888 0.946161 0.981322 1.009065 1.022717 1.032282 1.063820 1.121367 1.153226 1.246200 1.303489 1.432463 1.459805 1.744802 4.552382 4.628641 4.737634 5.835378 5.866377 5.885710 5.886710 5.896387 5.921277 6.231166 8.560375 8.575877 22.252419 22.484343 22.493094 22.530230 22.588328 22.666670 22.734837 41.425253 41.521293 166.600931 217.416139 217.441127 137.017139 137.017150 106.132217 29.116241 29.118675 15.957156 15.958168 15.953898 15.954875 15.955195 15.954528 15.954375 21.398849 21.398769 20.480270 20.480345 20.497884 20.497889 20.498082 20.498135 15.604880 14.667838 14.674387 14.673243 2.546792 2.750801 1.580301 2.727375 3.199310 1.876630 1.650264 1.724552 1.907628 1.689940 1.745158 1.636651 1.402153 1.857695 1.189878 1.265778 1.227734 1.829761 1.414394 2.189525 1.875587 1.203296 1.537364 1.555940 2.094699 2.236757 2.271739 2.275899 2.384193 2.328958 2.327530 1.354242 1.819936 3.164626 2.222459 1.430249 2.215545 2.300393 1.959653 2.045143 1.242996 1.860908 1.536249 1.366052 1.296388 1.773866 1.193904 1.524129 1.467833 0.976753 1.095543 1.463765 1.830235 1.334716 1.670104 1.720625 1.531664 1.369815 1.480348 1.578381 2.110948 1.972242 1.811004 1.654353 2.339615 1.678675 1.495326 2.629036 2.238909 2.428773 2.163593 1.916806 1.930314 2.763586 2.084012 3.462043 3.035405 3.204902 2.671370 2.361280 2.254097 2.707133 3.224076 2.710830 3.283651 2.475596 2.959072 2.817764 2.927909 2.471516 2.869398 3.582487 2.911397 2.969484 3.013280 2.764766 2.911125 2.979576 3.068452 3.019987 2.505585 2.735921 2.779148 2.766592 2.614786 2.704730 2.904642 2.991845 4.735281 5.383342 11.443365 11.481205 11.524324 16.525298 16.516992 16.546759 16.519438 16.529389 16.549169 25.435826 34.707994 34.727297 57.408434 57.391554 57.407387 57.406765 57.393342 57.397422 57.382596 105.852074 105.841871 431.448989 561.604292 561.632178 1.676277301764D+03 PT621.600S 2017-11-22T02:15:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl P O O C C C C C C C H H H H H H H -0.088021 -0.088020 0.587158 -0.245650 -0.514355 -0.117355 -0.177496 -0.265895 0.345580 -0.349417 -0.337556 -0.539962 0.270371 0.278880 0.259326 0.270914 0.229663 0.252171 0.229665 0.00000 -10.00707 -9.97796 -9.96569 -9.95617 -9.95331 -9.94627 -9.94083 -9.18710 -9.18709 -7.01243 -7.01242 -6.99969 -6.99969 -6.99949 -6.99949 -6.48165 -4.69861 -4.69840 -4.69574 -1.00598 -0.92931 -0.82095 -0.77069 -0.74259 -0.72881 -0.72160 -0.67222 -0.60119 -0.59226 -0.54652 -0.51235 -0.46954 -0.45385 -0.44323 -0.43694 -0.41895 -0.40780 -0.40548 -0.37988 -0.37301 -0.37260 -0.35318 -0.31999 -0.31287 -0.29490 -0.28858 -0.28710 -0.27798 -0.27407 -0.26881 -0.26750 -0.23412 -0.14837 -0.10937 -0.07583 -0.03952 -0.00390 0.01452 0.03246 0.06727 0.06774 0.08300 0.11653 0.12520 0.13057 0.14446 0.14785 0.16782 0.18097 0.20566 0.20702 0.21853 0.25175 0.26209 0.26951 0.29326 0.30159 0.31760 0.31941 0.33176 0.34474 0.35555 0.36190 0.37101 0.37593 0.38528 0.38948 0.39316 0.40502 0.42958 0.44549 0.45995 0.49992 0.52949 0.57562 0.58349 0.58725 0.60024 0.60701 0.62218 0.66685 0.67339 0.68289 0.70600 0.71146 0.73356 0.74399 0.75488 0.76115 0.77813 0.80439 0.83226 0.83313 0.84603 0.88748 0.91689 0.94616 0.98132 1.00906 1.02272 1.03228 1.06382 1.12137 1.15323 1.24620 1.30349 1.43246 1.45980 1.74480 4.55238 4.62864 4.73763 5.83538 5.86638 5.88571 5.88671 5.89639 5.92128 6.23117 8.56037 8.57588 22.25242 22.48434 22.49309 22.53023 22.58833 22.66667 22.73484 41.42525 41.52129 166.60093 217.41614 217.44113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 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-0.00852 -0.00214 0.01107 -0.00348 -0.00778 0.00645 -0.00776 -0.00210 -0.17917 -0.01534 -0.01714 -0.00788 -0.01889 -0.01063 -0.00238 0.04815 -0.00147 0.00117 -0.00150 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22396 0.97466 1.01248 1.08772 0.93291 1.80058 1.79516 1.79035 0.22816 0.22878 0.22930 0.88761 0.81486 0.75144 0.97768 0.89619 0.78817 0.74388 1.22396 0.97466 1.01248 1.08772 0.93291 1.80058 1.79515 1.79035 0.22816 0.22878 0.22930 0.88761 0.81478 0.75153 0.97768 0.89609 0.78828 0.74237 1.22711 0.95654 1.02531 1.01845 0.62445 1.83250 1.82894 1.82651 0.16414 0.16547 0.16648 0.60207 0.54003 0.50865 0.29820 0.28062 0.45280 1.13233 0.85935 0.94709 0.89974 0.99594 1.13690 1.29594 0.19159 0.32106 0.47203 1.13279 0.85897 0.97781 1.00398 1.17956 0.95646 1.15007 0.45597 0.33553 0.46394 1.17433 0.81406 0.73532 0.61534 0.83006 0.93368 0.85925 -0.09018 0.01407 0.28631 1.17441 0.81401 0.75633 0.54697 0.91986 0.94298 0.73882 -0.00443 0.11798 0.19986 1.17442 0.81405 0.75835 0.53967 0.92439 0.93676 0.73878 0.00529 0.12307 0.21098 1.17451 0.81402 0.78223 0.31216 0.76986 0.96360 0.78467 -0.03763 -0.10132 0.19460 1.17432 0.81414 0.74906 0.52102 0.91607 0.92179 0.79990 0.03785 0.11571 0.27410 1.17435 0.81410 0.75236 0.54191 0.91726 0.92783 0.78148 0.04499 0.13204 0.23587 1.17435 0.81431 0.74945 0.69333 0.87811 0.78695 0.97013 0.17798 0.10963 0.18306 0.51109 0.21469 0.50933 0.20583 0.51355 0.23023 0.50880 0.22266 0.51103 0.25866 0.51180 0.23231 0.51103 0.25866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl P O O C C C C C C C H H H H H H H -0.163879 -0.163879 0.739365 -0.251951 -0.515080 -0.172227 -0.206787 -0.225757 0.343302 -0.323953 -0.322186 -0.537294 0.274214 0.284844 0.256220 0.268541 0.230308 0.255889 0.230308 0.00000 -2.99119334e+00 7.51378110e-01 -6.99431132e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6029 1.9098 -0.0002 7.8391 -97.7618 -88.3381 -97.2843 -4.9727 0.0010 -0.0016 -3.3004 6.1233 -2.8229 -4.9727 0.0010 -0.0016 -322.7552 -52.3879 0.0188 -89.4533 22.8935 0.0009 -70.9369 -19.7320 0.0054 0.0025 -3917.8487 -667.5432 -562.0878 -207.8004 0.0802 -109.3568 0.0078 0.0780 0.0209 -827.4835 -794.3427 -214.8410 0.0086 0.0159 -54.7835 0 -1681.9755312 5.906E-9 2.953E-4 -2.453748,4.5525219,-2.0987739,-3.6970888,0.0007533,-0.0012247 C01 [X(C7H7Cl2O2P1)] -2.9911933 0.7513781 -0.0000699 @ -0.000037477 -0.000034537 0.000011488 -0.000037406 -0.000034743 -0.000011443 0.000921872 -0.001174618 0.000000245 0.000022024 -0.000083301 -0.000000117 -0.000655566 0.001329314 -0.000000211 0.000049180 -0.000338046 -0.000000074 -0.000189891 0.000239097 -0.000000064 -0.000154081 0.000148931 0.000000043 -0.000354197 -0.000104839 0.000000145 0.000196263 -0.000047219 0.000000022 0.000203887 0.000017779 -0.000000043 0.000032564 -0.000088855 0.000000046 -0.000011162 0.000010896 0.000000034 0.000035068 -0.000010193 -0.000000050 -0.000079694 0.000089784 -0.000000029 -0.000042594 -0.000031857 -0.000000029 0.000040897 0.000071307 0.000082242 0.000019392 -0.000030185 0.000000029 0.000040923 0.000071284 -0.000082234 217.9534609999999 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2;;/rA:19Cl0Cl0P2OO1C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s3;s6;s6;s4;s7s9;s8s9;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216711 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7Cl2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.9534609999999 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2;;/rA:19Cl0Cl0P2OO1C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s3;s6;s6;s4;s7s9;s8s9;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15708.inp" -scrdir="/scratch/" chk=000216711-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001355 0.000302 0.003876 0.000808 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.448326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.0094414105 158 352 158 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.9534609999999 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2;;/rA:19Cl0Cl0P2OO1C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s3;s6;s6;s4;s7s9;s8s9;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.449120 0.000000 2.270588 2.270586 0.000000 7.018895 7.018887 6.020872 0.000000 3.268444 3.268443 1.587035 6.819013 0.000000 3.270037 3.270032 1.829669 4.193355 2.903148 0.000000 3.602814 3.602816 2.831576 3.746528 4.190543 1.411346 0.000000 4.394418 4.394407 2.788849 3.670349 3.193098 1.420696 2.466415 0.000000 5.694062 5.694056 4.635311 1.390343 5.499768 2.806168 2.443301 2.445024 0.000000 4.885294 4.885293 4.137429 2.487471 5.340868 2.437823 1.407694 2.843466 1.421417 0.000000 5.489046 5.489035 4.100702 2.372246 4.592125 2.434682 2.834274 1.402079 1.420760 2.467348 0.000000 7.660323 7.660316 6.922629 1.470452 7.923720 5.117120 4.300531 4.899511 2.456558 2.893775 3.728394 0.000000 3.261203 3.261216 2.982889 4.648043 4.523904 2.182370 1.094655 3.458939 3.436063 2.169450 3.928924 4.959792 0.000000 4.665972 4.665958 2.902647 4.543764 2.717929 2.188298 3.455855 1.094603 3.441161 3.938021 2.172329 5.864708 4.360740 0.000000 5.462317 5.462319 4.995347 2.782314 6.310134 3.424708 2.163841 3.936400 2.196969 1.092969 3.464026 2.592511 2.484870 5.030924 0.000000 6.419748 6.419734 4.968503 2.553948 5.197093 3.437637 3.927239 2.179658 2.169695 3.447246 1.093319 4.022618 5.021885 2.523561 4.355692 0.000000 7.739188 7.324046 6.918552 2.133856 8.013126 5.175207 4.229301 5.135067 2.782222 2.883586 4.100275 1.106012 4.757513 6.138378 2.391953 4.521203 0.000000 8.693725 8.693717 7.910513 2.049632 8.821569 6.087462 5.362565 5.707364 3.323525 3.962373 4.420942 1.098904 6.054084 6.593016 3.686769 4.471698 1.804195 0.000000 7.324056 7.739186 6.918554 2.133857 8.013128 5.175209 4.229301 5.135070 2.782223 2.883585 4.100278 1.106014 4.757511 6.138382 2.391949 4.521207 1.813012 1.804195 0.000000 C7H7Cl2O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.9534609999999 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2;;/rA:19Cl0Cl0P2OO1C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s3;s6;s6;s4;s7s9;s8s9;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.1442076 0.2921585 0.2884290 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23275 LenC2= 4232 LenP2D= 13520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.59D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1681.58431084930 -1680.78676895161 0.797541897690 -1681.70593096956 -0.919162017949 -1681.93577572497 -0.229844755416 -1681.96696866403 -0.031192939062 -1681.97288141391 -0.005912749880 -1681.97523691632 -0.002355502408 -1681.97543419052 -0.000197274193 -1681.97544814806 -0.000013957549 -1681.97544851576 -0.000000367694 -1681.97549461902 -0.000046103267 -1681.97531292202 0.000181697004 -1681.97548508695 -0.000172164930 -1681.97550362746 -0.000018540509 -1681.97550377280 -0.000000145337 -1681.97550379988 -0.000000027085 -1681.97550380152 -0.000000001641 -1681.97550380176 -0.000000000241 -1681.97550380174 0.000000000019 -1681.97550380177 -0.000000000022 -1681.97550380 20 1.676277367783e+03 -5.890951139665e+03 1.576688826669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.59D-15 1.67D-09 XBig12= 4.53D+02 1.65D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.59D-15 1.67D-09 XBig12= 2.12D+02 3.53D+00. 57 vectors produced by pass 2 Test12= 9.59D-15 1.67D-09 XBig12= 7.55D-01 2.00D-01. 57 vectors produced by pass 3 Test12= 9.59D-15 1.67D-09 XBig12= 1.03D-03 5.51D-03. 49 vectors produced by pass 4 Test12= 9.59D-15 1.67D-09 XBig12= 3.59D-07 9.55D-05. 11 vectors produced by pass 5 Test12= 9.59D-15 1.67D-09 XBig12= 3.67D-11 9.02D-07. 3 vectors produced by pass 6 Test12= 9.59D-15 1.67D-09 XBig12= 8.35D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.024 1.022 121.860 0.000 0.000 92.131 337.996 6.069 318.558 0.000 -0.001 192.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.700S 2017-11-22T02:17:46.000+01:00 -100.70895 -100.70895 -76.50927 -18.82880 -18.79020 -10.00707 -9.97796 -9.96569 -9.95617 -9.95331 -9.94626 -9.94083 -9.18710 -9.18710 -7.01243 -7.01243 -6.99969 -6.99969 -6.99949 -6.99949 -6.48165 -4.69861 -4.69840 -4.69574 -1.00598 -0.92930 -0.82096 -0.77069 -0.74259 -0.72882 -0.72159 -0.67222 -0.60119 -0.59226 -0.54652 -0.51235 -0.46954 -0.45384 -0.44323 -0.43694 -0.41895 -0.40780 -0.40548 -0.37987 -0.37301 -0.37260 -0.35318 -0.31999 -0.31287 -0.29490 -0.28858 -0.28710 -0.27797 -0.27407 -0.26881 -0.26749 -0.23412 -0.14837 -0.10937 -0.07583 -0.03952 -0.00389 0.01453 0.03246 0.06727 0.06774 0.08300 0.11653 0.12520 0.13057 0.14446 0.14785 0.16782 0.18097 0.20566 0.20702 0.21855 0.25176 0.26209 0.26952 0.29327 0.30160 0.31760 0.31943 0.33176 0.34475 0.35555 0.36191 0.37102 0.37592 0.38528 0.38948 0.39316 0.40502 0.42960 0.44549 0.45995 0.49992 0.52949 0.57561 0.58348 0.58725 0.60024 0.60702 0.62215 0.66685 0.67337 0.68288 0.70599 0.71145 0.73354 0.74399 0.75487 0.76114 0.77814 0.80439 0.83225 0.83313 0.84601 0.88748 0.91689 0.94616 0.98132 1.00907 1.02272 1.03229 1.06382 1.12137 1.15323 1.24619 1.30350 1.43246 1.45980 1.74481 4.55240 4.62867 4.73765 5.83537 5.86637 5.88571 5.88670 5.89637 5.92127 6.23117 8.56037 8.57587 22.25242 22.48434 22.49309 22.53023 22.58833 22.66667 22.73484 41.42526 41.52130 166.60093 217.41614 217.44112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl P O O C C C C C C C H H H H H H H -0.163880 -0.163880 0.739396 -0.251959 -0.515118 -0.172211 -0.206785 -0.225795 0.343423 -0.323914 -0.322269 -0.537268 0.274224 0.284833 0.256177 0.268550 0.230295 0.255886 0.230294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl P O O C C C C C C C -0.163880 -0.163880 0.739396 -0.251959 -0.515118 -0.172211 0.067438 0.059038 0.343423 -0.067737 -0.053719 0.179207 0.00000 2.94024656e+00 -9.31205573e-01 1.26309760e-05 1.90024367e+02 1.02151791e+00 1.21860240e+02 6.41876414e-05 -1.87158956e-04 9.21311024e+01 -8.1193 -6.1663 -0.0020 -0.0018 0.0003 6.2410 27.8739 51.6669 87.5065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7627 51.6468 87.5048 103.7014 134.2888 157.9681 198.7462 215.0416 216.5642 237.9047 281.5005 325.0156 353.8931 406.6690 417.4152 434.8593 493.2845 523.7204 614.0388 619.3221 719.0871 774.0999 806.9834 841.5933 937.6280 971.0275 976.8541 990.7807 1033.8685 1084.2308 1112.7746 1119.0163 1157.5735 1182.4956 1247.5564 1298.8711 1369.5064 1425.0265 1437.7149 1469.0180 1471.7635 1481.2935 1568.0079 1604.6809 2975.3598 3069.9604 3139.3905 3151.9505 3156.9912 3177.3808 3181.6932 4.4159 7.5116 9.2591 4.7594 18.3647 4.5613 11.4521 1.7512 4.4490 2.8020 9.0511 6.3492 8.2057 2.9500 8.7526 12.6206 5.1620 2.8256 6.7408 7.0129 3.5631 6.1168 1.3353 1.5312 1.3642 1.3323 8.7192 3.5786 10.5903 3.3750 1.2579 1.3761 1.3202 1.2449 3.1136 1.2620 4.4717 4.6423 1.1852 1.1033 1.0490 2.0738 6.8988 6.1778 1.0325 1.1048 1.1004 1.0893 1.0898 1.0953 1.0970 0.0019 0.0118 0.0418 0.0302 0.1951 0.0671 0.2665 0.0477 0.1229 0.0934 0.4226 0.3952 0.6055 0.2874 0.8985 1.4061 0.7400 0.4566 1.4974 1.5848 1.0855 2.1596 0.5124 0.6390 0.7066 0.7401 4.9022 2.0698 6.6694 2.3376 0.9177 1.0152 1.0423 1.0256 2.8552 1.2544 4.9414 5.5543 1.4434 1.4028 1.3387 2.6810 9.9935 9.3727 5.3853 6.1347 6.3900 6.3763 6.3994 6.5152 6.5429 0.6382 0.0363 1.6946 2.6697 1.7613 6.6664 11.3034 0.7834 4.1055 0.0400 2.7984 1.8179 21.9672 0.3155 74.1667 110.1245 97.1258 81.7350 13.0885 0.3103 0.7194 19.4178 13.8832 57.1423 1.2297 0.1239 43.8009 3.4896 59.3358 108.3644 0.1592 8.5403 3.6408 106.2980 208.8712 5.0225 13.1185 11.7974 15.8828 64.5216 16.1221 35.2079 44.9575 173.7524 53.9474 36.7484 17.9206 1.2177 0.4551 4.5898 3.7730 17 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.01 -0.11 0.04 -0.01 0.11 0.04 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 -0.11 0.00 0.00 -0.42 0.00 0.00 0.35 0.00 0.00 -0.37 0.00 0.00 0.41 -0.04 -0.16 -0.22 0.00 0.00 -0.01 0.04 0.16 -0.22 0.23 -0.03 -0.02 -0.23 0.03 -0.02 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 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